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	hartrees
Energy at 0K	-148.632904
Energy at 298.15K
HF Energy	-148.478146
Nuclear repulsion energy	59.773454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3421	21.09
2	A	1276	1211	0.01
3	A	943	894	10.02
4	A	749	710	108.62
5	A	521	494	0.02
6	B	3607	3422	94.88
7	B	2238	2123	491.87
8	B	936	888	483.28
9	B	523	496	71.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.227	-0.082
N3	0.000	-1.227	-0.082
H4	0.627	1.768	0.502
H5	-0.627	-1.768	0.502

	C1	N2	N3	H4	H5
C1		1.2314	1.2314	1.9358	1.9358
N2	1.2314		2.4533	1.0140	3.1151
N3	1.2314	2.4533		3.1151	1.0140
H4	1.9358	1.0140	3.1151		3.7520
H5	1.9358	3.1151	1.0140	3.7520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.790		C1	N3	H5	118.790
N2	C1	N3	169.980

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.560
2	N	-0.635
3	N	-0.635
4	H	0.355
5	H	0.355

	x	y	z	Total
	0.000	0.000	2.220	2.220
CHELPG
AIM
ESP

	x	y	z
x	1.799	0.390	0.000
y	0.390	6.035	0.000
z	0.000	0.000	1.776

<r²>	39.060
(<r²>)^1/2	6.250